GENERAL INFO

Title: 000099378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.957820201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 -2.8097 -1.8154 3.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9579 -52.4462 -51.0035 -5.9857 -2.8129 -0.7006

JOB |

Energies

Energy Value Units
SCF Done: -386.957828881 Eh
Zero-point correction 0.193183 Eh
Thermal correction to Energy 0.204109 Eh
Thermal correction to Enthalpy 0.205053 Eh
Thermal correction to Gibbs Free Energy 0.156282 Eh
Sum of electronic and zero-point Energies -386.764646 Eh
Sum of electronic and thermal Energies -386.753720 Eh
Sum of electronic and thermal Enthalpies -386.752776 Eh
Sum of electronic and thermal Free Energies -386.801547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 2.8895 1.6784 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2824 -52.3139 -51.0235 6.4019 2.3290 -0.7342

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